(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H19N3O3S — CID 50853755

IUPAC(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccn(C(C)C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H19N3O3S/c1-12(2)21-9-8-13(11-21)10-16-17(23)20-19(26)22(18(16)24)14-4-6-15(25-3)7-5-14/h4-12H,1-3H3,(H,20,23,26)/b16-10-
InChIKeyWENGCGUVOBPERW-YBEGLDIGSA-N
MW369.45 g/mol
LogP2.91
Rot. Bonds4

About (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50853755) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50853755
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccn(C(C)C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H19N3O3S/c1-12(2)21-9-8-13(11-21)10-16-17(23)20-19(26)22(18(16)24)14-4-6-15(25-3)7-5-14/h4-12H,1-3H3,(H,20,23,26)/b16-10-
InChIKeyWENGCGUVOBPERW-YBEGLDIGSA-N
XLogP2.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(2S)-2-[5-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]propanoic acid
CID 126194439
(5Z)-1-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855360
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
(5Z)-1-(2,3-dimethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855798
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6737676
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50853755) is (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C\c3ccn(C(C)C)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WENGCGUVOBPERW-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(2)21-9-8-13(11-21)10-16-17(23)20-19(26)22(18(16)24)14-4-6-15(25-3)7-5-14/h4-12H,1-3H3,(H,20,23,26)/b16-10-.
What are the key properties of (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 369.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-methoxyphenyl)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50853755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).